2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline

C31H45N5O3Si2 — CID 87800832

IUPAC2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline
SMILESCc1ccc(Oc2ccc3c(/C=C/c4nccn4COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c3c2)cc1N
InChIInChI=1S/C31H45N5O3Si2/c1-24-8-9-25(20-28(24)32)39-26-10-11-27-29(34-36(30(27)21-26)23-38-17-19-41(5,6)7)12-13-31-33-14-15-35(31)22-37-16-18-40(2,3)4/h8-15,20-21H,16-19,22-23,32H2,1-7H3/b13-12+
InChIKeyJPRGEOHBEXEOCZ-OUKQBFOZSA-N
MW591.91 g/mol
LogP7.71
Rot. Bonds14

About 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline

2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline (PubChem CID 87800832) has the molecular formula C31H45N5O3Si2 and a molecular weight of 591.91 g/mol. Its IUPAC name is 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline.

Molecular Properties

Compound Name2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline
PubChem CID87800832
Molecular FormulaC31H45N5O3Si2
Molecular Weight591.91 g/mol
Exact Mass591.31
IUPAC Name2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline
SMILESCc1ccc(Oc2ccc3c(/C=C/c4nccn4COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c3c2)cc1N
InChIInChI=1S/C31H45N5O3Si2/c1-24-8-9-25(20-28(24)32)39-26-10-11-27-29(34-36(30(27)21-26)23-38-17-19-41(5,6)7)12-13-31-33-14-15-35(31)22-37-16-18-40(2,3)4/h8-15,20-21H,16-19,22-23,32H2,1-7H3/b13-12+
InChIKeyJPRGEOHBEXEOCZ-OUKQBFOZSA-N
XLogP7.71
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.91
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine
CID 69371667
trimethyl-[2-[[6-(1-phenylethenyl)-3-(2-phenylethenyl)indazol-1-yl]methoxy]ethyl]silane
CID 69371688
(NE)-N-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 140658225
2-[[6-[3-methoxy-4-(methoxymethoxy)phenyl]-3-[2-(4-nitrophenyl)ethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 69370102
2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazole-6-carbonyl]benzoic acid
CID 69371167
1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 22486277
1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridine-3-carbaldehyde
CID 169159905
ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate
CID 74013916
2-[[2-(4-iodophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 59276562
3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
CID 68756555
1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine
CID 156708080
3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
CID 91326919

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline?
The IUPAC name of 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline (CID 87800832) is 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline.
What is the SMILES notation for 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline?
The canonical SMILES for 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline is Cc1ccc(Oc2ccc3c(/C=C/c4nccn4COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c3c2)cc1N.
What is the InChIKey of 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline?
The InChIKey is JPRGEOHBEXEOCZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H45N5O3Si2/c1-24-8-9-25(20-28(24)32)39-26-10-11-27-29(34-36(30(27)21-26)23-38-17-19-41(5,6)7)12-13-31-33-14-15-35(31)22-37-16-18-40(2,3)4/h8-15,20-21H,16-19,22-23,32H2,1-7H3/b13-12+.
What are the key properties of 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline?
2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline has a molecular weight of 591.91 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline is sourced from PubChem (CID 87800832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).